Compound ID	CDAMM00452
Common name	Benzaldehyde
IUPAC name	benzaldehyde
Molecular formula	C₇H₆O

Experimental data

Retention time	11.63
Adduct	[M+H]+
Actual mz	107.049
Theoretical mz	107.049
Error	2.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3018

Identifiers and class information

Inchi key	HUMNYLRZRPPJDN-UHFFFAOYSA-N
Smiles	O=CC=1C=CC=CC1
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Piper longum L.

Piper retrofractum Vahl

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0006115
KNApSAcK ID	C00034452
FooDB ID	FDB014661
DrugBank ID
ChEBI ID	CHEBI:17169
Pubchem Compound ID	240
PlantCyc ID	BENZALDEHYDE
UNPD ID	UNPD45164
Coconut ID	CNP0105179
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	106.124
Computed dipole moment(dipole)	3.821
Total solvent accessible surface area (SASA)	300.006
Hydrophobic component of SASA (FOSA)	17.627
Hydrophilic component of SASA (FISA)	77.263
Pie component of the SASA (PISA)	205.116
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	446.442
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0326976
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.941626
Predicted polarizability in cubic angstroms (QPpolrz)	13.029
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.502
Predicted octanol/gas partition coefficient (QPlogPoct)	5.234
Predicted water/gas partition coefficient (QPlogPw)	4.111
Predicted octanol/water partition coefficient (QPlogPo/w)	1.477
Predicted aqueous solubility (QPlogS)	-1.109
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.759
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.455
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1833.22
Predicted brain/blood partition coefficient (QPlogBB)	-0.078
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	952.475
Predicted skin permeability, log Kp (QPlogKp)	-2.125
PM3 calculated ionization potential (IP(ev))	10.058
PM3 calculated electron affinity (EA(eV))	0.551
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.663
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.997
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	37.241
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P11509	CYP2A6	Cytochrome P450 2A6	T06455	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
Q12882	DPYD	Dihydropyrimidine dehydrogenase	T75890	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T06455	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P11509	CYP2A6
T06455	DI0351	Psoriasis	[ICD-11: EA90]	P11509	CYP2A6
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T75890	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q12882	DPYD
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH